openff-toolkit/devtools/conda-envs/test_env.yaml at 8064b174b21a61cb7aaab1970e71451297207827 · openforcefield/openff-toolkit · GitHub

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name: openff-toolkit-test
channels:
  - conda-forge
dependencies:
    # Base depends
  - python
  - packaging
  - numpy
  - networkx
  - cachetools
  - xmltodict
  - python-constraint
  - openmm >=7.6
  - openff-forcefields >=2023.05.1
  - openff-units
  - openff-amber-ff-ports
  - openff-utilities >=0.1.5
  - openff-interchange-base >=0.5
  - openff-nagl-base >=0.4.0
  - openff-nagl-models >=0.3.0
    # Toolkit-specific
  - ambertools >=22
    # rdkit 2024.03.6 and 2024.09.1 packages fail when run natively on osx-arm64 macs
    # https://github.com/rdkit/rdkit/issues/7583
  - rdkit !=2024.03.6,!=2024.09.1

  - openeye::openeye-toolkits
    # Test-only/optional/dev/typing
  - pytest
  - pytest-cov
  - pytest-xdist
  - pytest-rerunfailures
  - pytest-timeout
  - pyyaml
  - toml
  - bson
  - msgpack-python
  - pydantic =2
  - qcelemental
  - qcportal >=0.50
  - qcengine
  - nglview
  - mdtraj
  - nbval
  - pip:
    - mypy ==2
    - types-setuptools
    - types-toml
    - types-PyYAML
    - types-networkx
    - types-xmltodict
    - types-cachetools
    - mongo-types